Information card for entry 1529292

Structure parameters

• Formula: C166 H100 Cl12 O12 P4
• Calculated formula: C166 H100 Cl12 O12 P4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P12(=O)c3c(Oc4c5Oc6c(P7(=O)c5c(Oc5c7cc(cc5)C(C)(C)C)c(Oc5ccc(cc25)C(C)(C)C)c14)cc(cc6)C(C)(C)C)ccc(c3)C(C)(C)C.P12(=O)c3c(Oc4c5Oc6c(P7(=O)c5c(Oc5c7cc(cc5)C(C)(C)C)c(Oc5ccc(cc25)C(C)(C)C)c14)cc(cc6)C(C)(C)C)ccc(c3)C(C)(C)C.c12c3c4c5c6c1c1c7c8c2c2c3c3c9c%10c2c2c%11c%12c%10c%10c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c%14c%16%20)c%10c9c9c%22c%10c(c5c5c(c%19c%14c%16c(c1c6c5%14)c1c7c5c(c82)c%11c2c(c%15c6c%17c(c1c5c26)c%18%16)c%12%13)c%21%10)c4c39
• Title of publication: Twofold fused concave hosts containing two phosphorus atoms: modules for the sandwich-type encapsulation of fullerenes in variable cavities
• Authors of publication: Yamamura, Masaki; Hongo, Daigo; Nabeshima, Tatsuya
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6373
• a: 34.079 ± 0.012 Å
• b: 13.764 ± 0.005 Å
• c: 27.024 ± 0.01 Å
• α: 90°
• β: 103.463 ± 0.004°
• γ: 90°
• Cell volume: 12328 ± 8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.199
• Residual factor for significantly intense reflections: 0.1447
• Weighted residual factors for significantly intense reflections: 0.3479
• Weighted residual factors for all reflections included in the refinement: 0.3803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No